| CAS Number | 1036550-54-5 |
| Catalog Number | AG00HA58(AGN-PC-0WRA97) |
| Chemical Name | N-tert-Butyl-1-(2-cyanophenyl)methanesulfonamide |
| IUPAC Name | N-tert-butyl-1-(2-cyanophenyl)methanesulfonamide |
| InChI | InChI=1S/C12H16N2O2S/c1-12(2,3)14-17(15,16)9-11-7-5-4-6-10(11)8-13/h4-7,14H,9H2,1-3H3 |
| InChI Key | LQIVRHGFYMUXCG-UHFFFAOYSA-N |
| MDL Number | MFCD11115390 |
| Molecular Formula | C12H16N2O2S |
| Molecular Weight | 252.3326 |
| SMILES | N#Cc1ccccc1CS(=O)(=O)NC(C)(C)C |
| Synonyms | N-tert-butyl-1-(2-cyanophenyl)methanesulfonamide,
1036550-54-5,
AKOS009053850,
|
| Complexity | 394 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.332g/mol |
| Monoisotopic Mass | 252.093g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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